2,2-dioctylbutanedioic acid;sulfuric acid

C20H40O8S — CID 88714241

IUPAC2,2-dioctylbutanedioic acid;sulfuric acid
SMILESCCCCCCCCC(CCCCCCCC)(CC(=O)O)C(=O)O.O=S(=O)(O)O
InChIInChI=1S/C20H38O4.H2O4S/c1-3-5-7-9-11-13-15-20(19(23)24,17-18(21)22)16-14-12-10-8-6-4-2;1-5(2,3)4/h3-17H2,1-2H3,(H,21,22)(H,23,24);(H2,1,2,3,4)
InChIKeyDAIUFNGDCGQCQQ-UHFFFAOYSA-N
MW440.60 g/mol
LogP5.38
Rot. Bonds17

About 2,2-dioctylbutanedioic acid;sulfuric acid

2,2-dioctylbutanedioic acid;sulfuric acid (PubChem CID 88714241) has the molecular formula C20H40O8S and a molecular weight of 440.60 g/mol. Its IUPAC name is 2,2-dioctylbutanedioic acid;sulfuric acid.

Molecular Properties

Compound Name2,2-dioctylbutanedioic acid;sulfuric acid
PubChem CID88714241
Molecular FormulaC20H40O8S
Molecular Weight440.60 g/mol
Exact Mass440.24
IUPAC Name2,2-dioctylbutanedioic acid;sulfuric acid
SMILESCCCCCCCCC(CCCCCCCC)(CC(=O)O)C(=O)O.O=S(=O)(O)O
InChIInChI=1S/C20H38O4.H2O4S/c1-3-5-7-9-11-13-15-20(19(23)24,17-18(21)22)16-14-12-10-8-6-4-2;1-5(2,3)4/h3-17H2,1-2H3,(H,21,22)(H,23,24);(H2,1,2,3,4)
InChIKeyDAIUFNGDCGQCQQ-UHFFFAOYSA-N
XLogP5.38
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.60
LogP ≤ 55.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2,2-di(pentadecyl)butanedioic acid
CID 88541002
2,2-dioctylbutanedioic acid;sulfane
CID 174869695
2,2-dibutylbutanedioic acid
CID 22052925
2,2-diethylnonadecanoic acid
CID 139750929
2,2-diethyltridecanoic acid
CID 138578067
2,9-dihexyl-2,9-dioctyldecanedioic acid
CID 172763339
2-dodecyl-2-octyltetradecanoic acid
CID 24889792
2,2-dihexyldecanoic acid
CID 57072933
2,2-di(docosyl)pentanedioic acid
CID 88540847
2,2-di(undecyl)pentanedioic acid
CID 88541236
2-decyl-2-sulfobutanedioic acid
CID 19078855
2-hexyl-2-propylnonanoic acid
CID 25095857

Frequently Asked Questions

What is the IUPAC name of 2,2-dioctylbutanedioic acid;sulfuric acid?
The IUPAC name of 2,2-dioctylbutanedioic acid;sulfuric acid (CID 88714241) is 2,2-dioctylbutanedioic acid;sulfuric acid.
What is the SMILES notation for 2,2-dioctylbutanedioic acid;sulfuric acid?
The canonical SMILES for 2,2-dioctylbutanedioic acid;sulfuric acid is CCCCCCCCC(CCCCCCCC)(CC(=O)O)C(=O)O.O=S(=O)(O)O.
What is the InChIKey of 2,2-dioctylbutanedioic acid;sulfuric acid?
The InChIKey is DAIUFNGDCGQCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O4.H2O4S/c1-3-5-7-9-11-13-15-20(19(23)24,17-18(21)22)16-14-12-10-8-6-4-2;1-5(2,3)4/h3-17H2,1-2H3,(H,21,22)(H,23,24);(H2,1,2,3,4).
What are the key properties of 2,2-dioctylbutanedioic acid;sulfuric acid?
2,2-dioctylbutanedioic acid;sulfuric acid has a molecular weight of 440.60 g/mol, XLogP of 5.38, 17 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dioctylbutanedioic acid;sulfuric acid is sourced from PubChem (CID 88714241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).